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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:27 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030860

Secondary Accession Numbers

HMDB30860

Metabolite Identification

Common Name

Avicularin

Description

Avicularin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Avicularin is found, on average, in the highest concentration within a few different foods, such as highbush blueberries (Vaccinium corymbosum), american cranberries (Vaccinium macrocarpon), and lingonberries (Vaccinium vitis-idaea) and in a lower concentration in green tea, teas (Camellia sinensis), and beer. Avicularin has also been detected, but not quantified in, several different foods, such as allspices (Pimenta dioica), fruits, black chokeberries (Photinia melanocarpa), cocoa powder, and common walnuts (Juglans regia). This could make avicularin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Avicularin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061305332D          

 31 34  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
M  END

HMDB0030860
     RDKit          3D
Avicularin
 49 52  0  0  0  0  0  0  0  0999 V2000
    1.2695   -2.0933   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.5664   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -0.4070   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.0582   -0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.2899   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.7600   -2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.1485   -3.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -1.0189   -4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -0.2530   -4.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    0.1840   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -0.9263   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.6673   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.0446    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.2001    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.3620    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.5960    3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    2.7110    3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    3.6455    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    4.7666    3.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    3.4506    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    4.3867    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    2.3123    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.3113    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.3425    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -1.8177    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -2.9149    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -3.3916    2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -3.5842    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -3.1302    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -3.8505   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -2.0098    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.1218   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    0.7700   -3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -1.1968   -5.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -1.9880   -3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.3638   -4.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    0.9729   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.4230   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.7881   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179    0.6833    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.8976    3.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    2.8981    4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    4.8862    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    5.2139    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    2.2271   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -1.3146    3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   -3.0098    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -4.4523    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -3.7430   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END


  Mrv0541 05061305332D          

 31 34  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030860

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2

> <INCHI_KEY>
BDCDNTVZSILEOY-UHFFFAOYSA-N

> <FORMULA>
C20H18O11

> <MOLECULAR_WEIGHT>
434.3503

> <EXACT_MASS>
434.084911418

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
40.372111155384566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.4854996460000001

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451143017205652

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961808436129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
103.313

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030860
     RDKit          3D
Avicularin
 49 52  0  0  0  0  0  0  0  0999 V2000
    1.2695   -2.0933   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.5664   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -0.4070   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.0582   -0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.2899   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.7600   -2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.1485   -3.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -1.0189   -4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -0.2530   -4.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    0.1840   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -0.9263   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.6673   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.0446    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.2001    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.3620    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.5960    3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    2.7110    3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    3.6455    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    4.7666    3.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    3.4506    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    4.3867    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    2.3123    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.3113    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.3425    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -1.8177    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -2.9149    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -3.3916    2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -3.5842    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -3.1302    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -3.8505   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -2.0098    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.1218   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    0.7700   -3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -1.1968   -5.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -1.9880   -3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.3638   -4.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    0.9729   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.4230   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.7881   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179    0.6833    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.8976    3.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    2.8981    4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    4.8862    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    5.2139    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    2.2271   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -1.3146    3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   -3.0098    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -4.4523    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -3.7430   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.660  -8.236   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.565  -6.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.105  -6.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.581  -5.525   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.286  -9.643   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.010  -8.236   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.045  -5.049   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.089  -5.525   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   11                                                       
CONECT    5    8   12                                                       
CONECT    6   13   21                                                       
CONECT    7    1    3   18                                                  
CONECT    8    4    5   22                                                  
CONECT    9    2   10   23                                                  
CONECT   10    3    9   24                                                  
CONECT   11    4   14   25                                                  
CONECT   12    5   14   29                                                  
CONECT   13    6   15   30                                                  
CONECT   14   11   12   16                                                  
CONECT   15   13   17   26                                                  
CONECT   16   14   19   27                                                  
CONECT   17   15   20   28                                                  
CONECT   18    7   19   29                                                  
CONECT   19   16   18   31                                                  
CONECT   20   17   30   31                                                  
CONECT   21    6                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   12   18                                                       
CONECT   30   13   20                                                       
CONECT   31   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0030860
HETATM    1  O1  UNL     1       1.269  -2.093  -1.492  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.603  -1.566  -0.413  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.836  -0.407  -0.034  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.110  -0.058  -0.846  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.053   0.290  -1.655  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.458  -0.760  -2.565  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.518  -0.148  -3.184  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.197  -1.019  -4.208  1.00  0.00           C  
HETATM    9  O4  UNL     1      -4.250  -0.253  -4.743  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.401   0.184  -2.021  1.00  0.00           C  
HETATM   11  O5  UNL     1      -4.036  -0.926  -1.468  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.399   0.667  -1.000  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.495   0.045   0.221  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.188   0.200   1.159  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.543   1.362   1.701  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.680   1.596   3.078  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.147   2.711   3.678  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.544   3.646   2.949  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.073   4.767   3.594  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.697   3.451   1.601  1.00  0.00           C  
HETATM   21  O8  UNL     1      -1.393   4.387   0.856  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.148   2.312   1.007  1.00  0.00           C  
HETATM   23  O9  UNL     1       2.179  -0.311   1.861  1.00  0.00           O  
HETATM   24  C15 UNL     1       2.887  -1.342   1.563  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.913  -1.818   2.356  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.641  -2.915   2.002  1.00  0.00           C  
HETATM   27  O10 UNL     1       5.678  -3.392   2.810  1.00  0.00           O  
HETATM   28  C18 UNL     1       4.376  -3.584   0.843  1.00  0.00           C  
HETATM   29  C19 UNL     1       3.344  -3.130   0.016  1.00  0.00           C  
HETATM   30  O11 UNL     1       3.142  -3.851  -1.121  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.602  -2.010   0.380  1.00  0.00           C  
HETATM   32  H1  UNL     1      -0.828   1.122  -2.398  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.180   0.770  -3.661  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.492  -1.197  -5.029  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.529  -1.988  -3.830  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.072  -0.364  -4.207  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.126   0.973  -2.312  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.426  -1.423  -0.885  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.455   1.788  -0.885  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.818   0.683   0.913  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.214   0.898   3.706  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.247   2.898   4.739  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.949   4.886   4.581  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.795   5.214   1.272  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.253   2.227  -0.046  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.148  -1.315   3.278  1.00  0.00           H  
HETATM   47  H16 UNL     1       6.597  -3.010   2.623  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.947  -4.452   0.556  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.514  -3.743  -1.828  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   14   14
CONECT    4    5
CONECT    5    6   12   32
CONECT    6    7
CONECT    7    8   10   33
CONECT    8    9   34   35
CONECT    9   36
CONECT   10   11   12   37
CONECT   11   38
CONECT   12   13   39
CONECT   13   40
CONECT   14   15   23
CONECT   15   16   16   22
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   20
CONECT   19   43
CONECT   20   21   22   22
CONECT   21   44
CONECT   22   45
CONECT   23   24
CONECT   24   25   25   31
CONECT   25   26   46
CONECT   26   27   28   28
CONECT   27   47
CONECT   28   29   48
CONECT   29   30   31   31
CONECT   30   49
END

HMDB0030860
     RDKit          3D
Avicularin
 49 52  0  0  0  0  0  0  0  0999 V2000
    1.2695   -2.0933   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.5664   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -0.4070   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.0582   -0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.2899   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.7600   -2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.1485   -3.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -1.0189   -4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -0.2530   -4.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    0.1840   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -0.9263   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.6673   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.0446    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.2001    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.3620    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.5960    3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    2.7110    3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    3.6455    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    4.7666    3.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    3.4506    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    4.3867    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    2.3123    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.3113    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.3425    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -1.8177    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -2.9149    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -3.3916    2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -3.5842    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -3.1302    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -3.8505   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -2.0098    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.1218   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    0.7700   -3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -1.1968   -5.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -1.9880   -3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.3638   -4.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    0.9729   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.4230   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.7881   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179    0.6833    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.8976    3.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    2.8981    4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    4.8862    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    5.2139    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    2.2271   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -1.3146    3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   -3.0098    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -4.4523    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -3.7430   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(a-L-Arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9ci	HMDB
Avicularine	HMDB
Avicularoside	HMDB
Fenicularin	HMDB
Quercetin 3-a-L-arabofuranoside	HMDB
Quercetin 3-alpha-L-arabinofuranoside	HMDB

Chemical Formula

C₂₀H₁₈O₁₁

Average Molecular Weight

434.3503

Monoisotopic Molecular Weight

434.084911418

IUPAC Name

3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

572-30-5

SMILES

OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2

InChI Key

BDCDNTVZSILEOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Pentose monosaccharide
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030860)
Cytoplasm (HMDB: HMDB0030860)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030860)

Source

Endogenous

Endogenous (HMDB: HMDB0030860)

Plant

Plant (HMDB: HMDB0030860)
Theobroma cacao (HMDB: HMDB0030860)

Exogenous

Food

Food (HMDB: HMDB0030860)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)

Berry

Tropical fruit

Guava (FooDB: FOOD00150)

Fruits (FooDB: FOOD00871)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)
Grape wine (FooDB: FOOD00612)

Cocoa and cocoa product

Cocoa product

Cocoa powder (FooDB: FOOD00685)

Herb and spice

Herb

Fennel (FooDB: FOOD00082)

Spice

Allspice (FooDB: FOOD00287)

Tea

Tea (FooDB: FOOD00038)
Black tea (FooDB: FOOD00907)
Green tea (FooDB: FOOD00908)

Nut

Common walnut (FooDB: FOOD00094)
Nuts (FooDB: FOOD00869)

Exogenous (HMDB: HMDB0030860)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	217 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	17670 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.15 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.49	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	40.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.201	30932474
DeepCCS	[M-H]-	193.806	30932474
DeepCCS	[M-2H]-	226.855	30932474
DeepCCS	[M+Na]+	202.243	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	201.2	32859911
AllCCS	[M+Na]+	201.9	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	196.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.43 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6138 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	110.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1711.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	88.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	147.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	371.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	326.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	522.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	629.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	339.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1300.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	465.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	322.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	292.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avicularin	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O	6257.4	Standard polar	33892256
Avicularin	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O	4035.7	Standard non polar	33892256
Avicularin	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O	4180.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avicularin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4172.3	Semi standard non polar	33892256
Avicularin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4225.6	Semi standard non polar	33892256
Avicularin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4164.6	Semi standard non polar	33892256
Avicularin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4142.2	Semi standard non polar	33892256
Avicularin,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4155.2	Semi standard non polar	33892256
Avicularin,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(CO)C1O	4221.6	Semi standard non polar	33892256
Avicularin,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O	4216.8	Semi standard non polar	33892256
Avicularin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4077.4	Semi standard non polar	33892256
Avicularin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4074.8	Semi standard non polar	33892256
Avicularin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4051.9	Semi standard non polar	33892256
Avicularin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4070.2	Semi standard non polar	33892256
Avicularin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4049.8	Semi standard non polar	33892256
Avicularin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4111.6	Semi standard non polar	33892256
Avicularin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4118.4	Semi standard non polar	33892256
Avicularin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4070.1	Semi standard non polar	33892256
Avicularin,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4080.4	Semi standard non polar	33892256
Avicularin,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4040.7	Semi standard non polar	33892256
Avicularin,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4085.1	Semi standard non polar	33892256
Avicularin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4055.0	Semi standard non polar	33892256
Avicularin,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4093.2	Semi standard non polar	33892256
Avicularin,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O[Si](C)(C)C	4134.2	Semi standard non polar	33892256
Avicularin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4107.4	Semi standard non polar	33892256
Avicularin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	4091.5	Semi standard non polar	33892256
Avicularin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4115.0	Semi standard non polar	33892256
Avicularin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4109.1	Semi standard non polar	33892256
Avicularin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4082.1	Semi standard non polar	33892256
Avicularin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4138.1	Semi standard non polar	33892256
Avicularin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4143.6	Semi standard non polar	33892256
Avicularin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	3975.9	Semi standard non polar	33892256
Avicularin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	3985.1	Semi standard non polar	33892256
Avicularin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4042.5	Semi standard non polar	33892256
Avicularin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4037.8	Semi standard non polar	33892256
Avicularin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	4038.7	Semi standard non polar	33892256
Avicularin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	4034.4	Semi standard non polar	33892256
Avicularin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4062.8	Semi standard non polar	33892256
Avicularin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	3997.2	Semi standard non polar	33892256
Avicularin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4001.8	Semi standard non polar	33892256
Avicularin,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3971.9	Semi standard non polar	33892256
Avicularin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3962.2	Semi standard non polar	33892256
Avicularin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	3956.1	Semi standard non polar	33892256
Avicularin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4070.0	Semi standard non polar	33892256
Avicularin,3TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3972.9	Semi standard non polar	33892256
Avicularin,3TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3956.9	Semi standard non polar	33892256
Avicularin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3983.8	Semi standard non polar	33892256
Avicularin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3968.9	Semi standard non polar	33892256
Avicularin,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3957.5	Semi standard non polar	33892256
Avicularin,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	3967.6	Semi standard non polar	33892256
Avicularin,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	3978.6	Semi standard non polar	33892256
Avicularin,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3954.5	Semi standard non polar	33892256
Avicularin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	3950.2	Semi standard non polar	33892256
Avicularin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	3957.8	Semi standard non polar	33892256
Avicularin,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	3960.8	Semi standard non polar	33892256
Avicularin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4062.7	Semi standard non polar	33892256
Avicularin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4010.2	Semi standard non polar	33892256
Avicularin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3992.8	Semi standard non polar	33892256
Avicularin,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4003.2	Semi standard non polar	33892256
Avicularin,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4029.2	Semi standard non polar	33892256
Avicularin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4017.3	Semi standard non polar	33892256
Avicularin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4011.5	Semi standard non polar	33892256
Avicularin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	3940.6	Semi standard non polar	33892256
Avicularin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	3939.3	Semi standard non polar	33892256
Avicularin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	3998.7	Semi standard non polar	33892256
Avicularin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	3992.6	Semi standard non polar	33892256
Avicularin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O	3878.9	Semi standard non polar	33892256
Avicularin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3951.1	Semi standard non polar	33892256
Avicularin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	3876.5	Semi standard non polar	33892256
Avicularin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	3884.2	Semi standard non polar	33892256
Avicularin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	3870.2	Semi standard non polar	33892256
Avicularin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3873.7	Semi standard non polar	33892256
Avicularin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3862.1	Semi standard non polar	33892256
Avicularin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3935.7	Semi standard non polar	33892256
Avicularin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3943.5	Semi standard non polar	33892256
Avicularin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3925.4	Semi standard non polar	33892256
Avicularin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3992.0	Semi standard non polar	33892256
Avicularin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	3868.6	Semi standard non polar	33892256
Avicularin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3975.7	Semi standard non polar	33892256
Avicularin,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	3948.7	Semi standard non polar	33892256
Avicularin,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3896.8	Semi standard non polar	33892256
Avicularin,4TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3889.6	Semi standard non polar	33892256
Avicularin,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3901.7	Semi standard non polar	33892256
Avicularin,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3892.7	Semi standard non polar	33892256
Avicularin,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3897.3	Semi standard non polar	33892256
Avicularin,4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3908.8	Semi standard non polar	33892256
Avicularin,4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3898.0	Semi standard non polar	33892256
Avicularin,4TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3885.8	Semi standard non polar	33892256
Avicularin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	3942.5	Semi standard non polar	33892256
Avicularin,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3900.3	Semi standard non polar	33892256
Avicularin,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	3901.6	Semi standard non polar	33892256
Avicularin,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3868.8	Semi standard non polar	33892256
Avicularin,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3882.1	Semi standard non polar	33892256
Avicularin,4TMS,isomer #34	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	3887.5	Semi standard non polar	33892256
Avicularin,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3952.2	Semi standard non polar	33892256
Avicularin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	3932.0	Semi standard non polar	33892256
Avicularin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	3891.6	Semi standard non polar	33892256
Avicularin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	3897.2	Semi standard non polar	33892256
Avicularin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	3882.5	Semi standard non polar	33892256
Avicularin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3891.6	Semi standard non polar	33892256
Avicularin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3879.7	Semi standard non polar	33892256
Avicularin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O	3857.7	Semi standard non polar	33892256
Avicularin,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3848.0	Semi standard non polar	33892256
Avicularin,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3859.9	Semi standard non polar	33892256
Avicularin,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3845.2	Semi standard non polar	33892256
Avicularin,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3842.8	Semi standard non polar	33892256
Avicularin,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3830.6	Semi standard non polar	33892256
Avicularin,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3894.6	Semi standard non polar	33892256
Avicularin,5TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3857.5	Semi standard non polar	33892256
Avicularin,5TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3851.2	Semi standard non polar	33892256
Avicularin,5TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3856.3	Semi standard non polar	33892256
Avicularin,5TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3860.1	Semi standard non polar	33892256
Avicularin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	3864.5	Semi standard non polar	33892256
Avicularin,5TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3876.7	Semi standard non polar	33892256
Avicularin,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	3858.0	Semi standard non polar	33892256
Avicularin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	3849.4	Semi standard non polar	33892256
Avicularin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3853.0	Semi standard non polar	33892256
Avicularin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3837.7	Semi standard non polar	33892256
Avicularin,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3913.2	Semi standard non polar	33892256
Avicularin,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3872.6	Semi standard non polar	33892256
Avicularin,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3857.2	Semi standard non polar	33892256
Avicularin,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3859.1	Semi standard non polar	33892256
Avicularin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O	3839.2	Semi standard non polar	33892256
Avicularin,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C	3823.4	Semi standard non polar	33892256
Avicularin,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3830.3	Semi standard non polar	33892256
Avicularin,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3820.6	Semi standard non polar	33892256
Avicularin,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3815.4	Semi standard non polar	33892256
Avicularin,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3807.4	Semi standard non polar	33892256
Avicularin,6TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3841.5	Semi standard non polar	33892256
Avicularin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4449.7	Semi standard non polar	33892256
Avicularin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4463.5	Semi standard non polar	33892256
Avicularin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4448.3	Semi standard non polar	33892256
Avicularin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4430.9	Semi standard non polar	33892256
Avicularin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4450.8	Semi standard non polar	33892256
Avicularin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(CO)C1O	4505.3	Semi standard non polar	33892256
Avicularin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O	4506.6	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4555.1	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4562.0	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4532.8	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4539.8	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4510.3	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4584.4	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4589.7	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4545.0	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4554.2	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4514.2	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4572.1	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4526.1	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4581.5	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O[Si](C)(C)C(C)(C)C	4630.1	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4578.9	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4563.7	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4604.1	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4590.5	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4541.2	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4600.4	Semi standard non polar	33892256
Avicularin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4605.6	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4618.0	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4637.5	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4686.9	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4668.1	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4674.4	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4655.4	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4677.4	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4646.1	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4660.3	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4739.4	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4695.8	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4650.4	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4687.7	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4674.5	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4640.3	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4683.5	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4649.0	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4644.4	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4648.6	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4659.2	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4620.7	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4610.7	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4630.4	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4621.6	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4667.7	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4627.5	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4619.7	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4637.8	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4656.5	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4662.6	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4642.8	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4612.9	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4589.7	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4632.6	Semi standard non polar	33892256
Avicularin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4612.3	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O	4711.1	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4724.9	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4744.9	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4718.1	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4705.8	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4699.1	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4687.9	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4692.5	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4738.9	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4714.3	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4772.8	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4693.9	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4747.7	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4735.4	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4825.7	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4785.5	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4827.4	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4784.5	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4760.4	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4752.1	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4719.3	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4735.7	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4714.6	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4743.5	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4732.8	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4709.6	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4715.3	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4695.9	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4717.4	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4688.9	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O	4787.7	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4758.2	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4744.8	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4745.3	Semi standard non polar	33892256
Avicularin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4730.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Avicularin GC-MS (Non-derivatized) - 70eV, Positive	splash10-074l-9002200000-165c1bc22134fd2b13d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avicularin GC-MS (3 TMS) - 70eV, Positive	splash10-000i-6900016000-052fe746be5b26272330	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avicularin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avicularin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avicularin DI-ESI-qTof , Negative-QTOF	splash10-0udi-0179000000-5a91dfb63e4e3fdb59e8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Avicularin DI-ESI-qTof , Positive-QTOF	splash10-0udi-0009000000-bc5743bd40f3c7a2a0d5	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 10V, Positive-QTOF	splash10-0udr-1239700000-28b26f9b0787af6359a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 20V, Positive-QTOF	splash10-0udi-0269100000-7a94db25e6a9fec0926f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 40V, Positive-QTOF	splash10-0f79-3972000000-fc79be30bd59abcaa268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 10V, Negative-QTOF	splash10-0f89-1115900000-e00178a2826bcd705265	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 20V, Negative-QTOF	splash10-0ue9-0649200000-08c4ad36ee9b747c1603	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 40V, Negative-QTOF	splash10-0zgr-2952000000-5bfe8c304eb8f6a07051	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 10V, Positive-QTOF	splash10-000i-0000900000-1453f61e7eeaeb92b36b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 20V, Positive-QTOF	splash10-000i-0000900000-b96d174742d0ab482807	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 40V, Positive-QTOF	splash10-0udr-1910400000-98cf5ef937c3621d177c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 10V, Negative-QTOF	splash10-001i-0000900000-5783c018f9dec347d81f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 20V, Negative-QTOF	splash10-001i-0401900000-6d6d89904d44ae2a2c95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avicularin 40V, Negative-QTOF	splash10-0f80-1911100000-ba0b08fba31dc160222b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002820

KNApSAcK ID

C00005367

Chemspider ID

15727203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Avicularin

METLIN ID

Not Available

PubChem Compound

12308704

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823221

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Avicularin → 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one	details

Enzyme Details

2. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Avicularin → [(5-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxolan-2-yl)methoxy]sulfonic acid	details
Avicularin → (5-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid	details
Avicularin → (2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid	details

Enzyme Details

3. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Avicularin → 6-[4-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Avicularin → 6-[5-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Avicularin → 6-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Avicularin → 6-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

4. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Avicularin → [5-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid	details

Showing metabocard for Avicularin (HMDB0030860)

MOL for HMDB0030860 (Avicularin)

3D MOL for HMDB0030860 (Avicularin)

3D SDF for HMDB0030860 (Avicularin)

3D-SDF for HMDB0030860 (Avicularin)

PDB for HMDB0030860 (Avicularin)

3D PDB for HMDB0030860 (Avicularin)

SMILES for HMDB0030860 (Avicularin)

INCHI for HMDB0030860 (Avicularin)

Structure for HMDB0030860 (Avicularin)

3D Structure for HMDB0030860 (Avicularin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

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